PubChemLite - Tg(22:0/a-15:0/i-24:0)[rac] (C64H124O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC

InChI

InChI=1S/C64H124O6/c1-6-8-9-10-11-12-13-14-15-16-17-21-24-27-30-33-39-44-49-54-62(65)68-57-61(70-64(67)56-51-46-41-36-35-38-43-48-53-60(5)7-2)58-69-63(66)55-50-45-40-34-31-28-25-22-19-18-20-23-26-29-32-37-42-47-52-59(3)4/h59-61H,6-58H2,1-5H3/t60?,61-/m0/s1

InChIKey

OXQRHMUQNWRCCI-FPQJXDIVSA-N

Compound name

[(2S)-3-docosanoyloxy-2-(12-methyltetradecanoyloxy)propyl] 22-methyltricosanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	989.94708	343.5
[M+Na]+	1011.9290	346.3
[M-H]-	987.93252	325.7
[M+NH4]+	1006.9736	353.7
[M+K]+	1027.9030	360.1
[M+H-H2O]+	971.93706	344.3
[M+HCOO]-	1033.9380	330.6
[M+CH3COO]-	1047.9537	336.1
[M+Na-2H]-	1009.9145	319.5
[M]+	988.93925	347.4
[M]-	988.94035	347.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

989.94708

343.5

[M+Na]+

1011.9290

346.3

[M-H]-

987.93252

325.7

[M+NH4]+

1006.9736

353.7

[M+K]+

1027.9030

360.1

[M+H-H2O]+

971.93706

344.3

[M+HCOO]-

1033.9380

330.6

[M+CH3COO]-

1047.9537

336.1

[M+Na-2H]-

1009.9145

319.5

[M]+

988.93925

347.4

[M]-

988.94035

347.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tg(22:0/a-15:0/i-24:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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